Computational Titration Analysis of a Multiprotic HIV-1 Protease-Ligand Complex

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• 作者：Francesca Spyrakis ; Micaela Fornabaio ; Pietro Cozzini ; Andrea Mozzarelli ; Donald J. Abraham ; and Glen E. Kellogg
• 刊名：Journal of the American Chemical Society
• 出版年：2004
• 出版时间：September 29, 2004
• 年：2004
• 卷：126
• 期：38
• 页码：11764 - 11765
• 全文大小：159K
• 年卷期：v.126,no.38(September 29, 2004)
• ISSN：1520-5126

文摘

A new computational method for analyzing the protonation states of protein-ligand complexes with multiple ionizable groups is applied to the structurally characterized complex between the peptide Glu-Asp-Leu and HIV-1 protease. This complex has eight ionizable groups at the active site: four from the ligand and four Asp residues on the protein. Correlation, with an error of ca. 0.6 kcal mol^-1, is made between the calculated titration curve and the experimental titration curve. The analysis suggests that between four and five of the eight ionizable groups are protonated at the pH of crystallization.